4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide

C16H13Cl4N3O4 — CID 6548767

IUPAC4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl4N3O4/c1-27-13-7-6-11(8-12(13)23(25)26)21-15(16(18,19)20)22-14(24)9-2-4-10(17)5-3-9/h2-8,15,21H,1H3,(H,22,24)/t15-/m1/s1
InChIKeyXEFMJFJTBDGMJD-OAHLLOKOSA-N
MW453.11 g/mol
LogP4.80
Rot. Bonds6

About 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide

4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide (PubChem CID 6548767) has the molecular formula C16H13Cl4N3O4 and a molecular weight of 453.11 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
PubChem CID6548767
Molecular FormulaC16H13Cl4N3O4
Molecular Weight453.11 g/mol
Exact Mass450.97
IUPAC Name4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl4N3O4/c1-27-13-7-6-11(8-12(13)23(25)26)21-15(16(18,19)20)22-14(24)9-2-4-10(17)5-3-9/h2-8,15,21H,1H3,(H,22,24)/t15-/m1/s1
InChIKeyXEFMJFJTBDGMJD-OAHLLOKOSA-N
XLogP4.80
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.11
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-(4-methoxy-3-nitroanilino)propanoic acid
CID 113385258
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
4-chloro-N-[2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6062749
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide (CID 6548767) is 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide is COc1ccc(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide?
The InChIKey is XEFMJFJTBDGMJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13Cl4N3O4/c1-27-13-7-6-11(8-12(13)23(25)26)21-15(16(18,19)20)22-14(24)9-2-4-10(17)5-3-9/h2-8,15,21H,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide?
4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide has a molecular weight of 453.11 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 6548767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).